Hmdb loader

Showing metabocard for Cincassiol B (HMDB0036855)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:02:06 UTC
Update Date2022-03-07 02:55:05 UTC
HMDB IDHMDB0036855
Secondary Accession Numbers
  • HMDB36855
Metabolite Identification
Common NameCincassiol B
DescriptionCincassiol B, also known as OPEX or aceto DNPT 100, belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Cincassiol B is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563862938
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036855 (Cincassiol B)


  Mrv0541 09111222022D          

 28 32  0  0  0  0            999 V2000
   -0.1660    2.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4380    2.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4984    1.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    1.7671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1660   -2.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2263   -1.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0117   -2.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7367   -1.7671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909   -1.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2263   -0.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566   -1.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9815   -0.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9211   -0.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7367   -0.3171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5857    2.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909    2.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909    1.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7367    1.3440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461    0.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8305    0.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1961   -0.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7702   -0.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5857   -0.3171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3169    0.7096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1660    0.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2263    0.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0419    0.5587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8909   -1.8274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 20  1  0  0  0  0
  3 26  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 13 25  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
Download

3D MOL for HMDB0036855 (Cincassiol B)

HMDB0036855
     RDKit          3D
Cincassiol B
 60 64  0  0  0  0  0  0  0  0999 V2000
   -3.8052    2.8788    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8915    1.7501    0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6466    0.5837    0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.3851    1.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8056   -0.8916    0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -1.8010   -0.3109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5567   -1.6605    0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499   -2.6510    1.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0766   -2.2663   -0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2155   -1.2236   -1.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7345   -1.7352   -2.6669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0045   -0.5399   -1.7488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562    0.1033   -0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249    1.2752   -0.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0945    0.8572   -1.7404 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0880    0.4471    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936    1.7527    0.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847   -0.5180    1.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2374   -0.0472    2.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7898   -1.0398    0.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2682   -0.5466   -0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6281   -1.6925   -1.1534 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4644    0.2632   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0592    0.7753   -1.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288    1.4830    0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1270    1.2857    1.9540 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0381   -0.0257   -0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1038    0.8637   -2.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4018    3.4853   -0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9508    3.5418    0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8376    2.4988   -0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1781    2.1003    1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2674    0.9350    1.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2775    0.0767    0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0844    0.1614    2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2103   -1.2320    1.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7511   -2.5629    0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1271   -2.6291    2.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077   -3.7125    1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6587   -2.4929    2.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339   -3.0771   -0.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182   -2.7855   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472   -2.7003   -2.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6004    2.1366   -1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9022    1.4018   -1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498    2.3612   -0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7938   -0.6227    3.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7876   -2.1818    0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4023   -0.7921    1.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995   -2.0883   -0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672   -0.3825    0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1840    0.8802   -1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    0.0899   -2.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7256    1.8183   -1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7676    2.2825    0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4449    1.9915    0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8849    0.9874    2.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6417    0.3750   -3.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393    0.9321   -2.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3722    1.9092   -2.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 21 27  1  0
 27 28  1  0
 14  2  1  0
 27 16  1  0
 13  5  1  0
 18  7  1  0
 27 10  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  6 37  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 11 43  1  0
 14 44  1  0
 15 45  1  0
 17 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
 28 58  1  0
 28 59  1  0
 28 60  1  0
M  END
Download

3D SDF for HMDB0036855 (Cincassiol B)


  Mrv0541 09111222022D          

 28 32  0  0  0  0            999 V2000
   -0.1660    2.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4380    2.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4984    1.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    1.7671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1660   -2.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2263   -1.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0117   -2.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7367   -1.7671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909   -1.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2263   -0.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566   -1.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9815   -0.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9211   -0.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7367   -0.3171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5857    2.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909    2.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909    1.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7367    1.3440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461    0.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8305    0.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1961   -0.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7702   -0.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5857   -0.3171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3169    0.7096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1660    0.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2263    0.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0419    0.5587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8909   -1.8274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 20  1  0  0  0  0
  3 26  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 13 25  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036855

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CO)C1(O)CC2(O)C3(C)CC4(O)OC5(C(O)C(C)CCC35O)C2(O)C14C

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O8/c1-10-5-6-16(24)13(3)8-18(26)14(4)15(23,11(2)7-21)9-17(13,25)20(14,27)19(16,28-18)12(10)22/h10-12,21-27H,5-9H2,1-4H3

> <INCHI_KEY>
LIGPZBKBGCJTGC-UHFFFAOYSA-N

> <FORMULA>
C20H32O8

> <MOLECULAR_WEIGHT>
400.4633

> <EXACT_MASS>
400.209718

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
40.89355865602269

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-(1-hydroxypropan-2-yl)-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.0¹,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecane-2,6,9,11,13,14-hexol

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-2.0981601860000003

> <ALOGPS_LOGS>
-0.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.110868410671635

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.317802200023737

> <JCHEM_PKA_STRONGEST_BASIC>
-2.628889854125979

> <JCHEM_POLAR_SURFACE_AREA>
150.84

> <JCHEM_REFRACTIVITY>
95.33739999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.93e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-(1-hydroxypropan-2-yl)-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.0¹,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecane-2,6,9,11,13,14-hexol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0036855 (Cincassiol B)

HMDB0036855
     RDKit          3D
Cincassiol B
 60 64  0  0  0  0  0  0  0  0999 V2000
   -3.8052    2.8788    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8915    1.7501    0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6466    0.5837    0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.3851    1.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8056   -0.8916    0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -1.8010   -0.3109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5567   -1.6605    0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499   -2.6510    1.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0766   -2.2663   -0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2155   -1.2236   -1.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7345   -1.7352   -2.6669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0045   -0.5399   -1.7488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562    0.1033   -0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249    1.2752   -0.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0945    0.8572   -1.7404 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0880    0.4471    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936    1.7527    0.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847   -0.5180    1.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2374   -0.0472    2.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7898   -1.0398    0.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2682   -0.5466   -0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6281   -1.6925   -1.1534 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4644    0.2632   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0592    0.7753   -1.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288    1.4830    0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1270    1.2857    1.9540 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0381   -0.0257   -0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1038    0.8637   -2.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4018    3.4853   -0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9508    3.5418    0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8376    2.4988   -0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1781    2.1003    1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2674    0.9350    1.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2775    0.0767    0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0844    0.1614    2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2103   -1.2320    1.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7511   -2.5629    0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1271   -2.6291    2.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077   -3.7125    1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6587   -2.4929    2.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339   -3.0771   -0.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182   -2.7855   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472   -2.7003   -2.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6004    2.1366   -1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9022    1.4018   -1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498    2.3612   -0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7938   -0.6227    3.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7876   -2.1818    0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4023   -0.7921    1.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995   -2.0883   -0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672   -0.3825    0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1840    0.8802   -1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    0.0899   -2.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7256    1.8183   -1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7676    2.2825    0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4449    1.9915    0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8849    0.9874    2.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6417    0.3750   -3.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393    0.9321   -2.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3722    1.9092   -2.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 21 27  1  0
 27 28  1  0
 14  2  1  0
 27 16  1  0
 13  5  1  0
 18  7  1  0
 27 10  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  6 37  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 11 43  1  0
 14 44  1  0
 15 45  1  0
 17 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
 28 58  1  0
 28 59  1  0
 28 60  1  0
M  END
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PDB for HMDB0036855 (Cincassiol B)

HEADER    PROTEIN                                 11-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-12         0                                  
HETATM    1  C   UNK     0      -0.310   4.934   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.818   4.031   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.930   2.509   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.284   3.299   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.310  -5.103   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.422  -3.693   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.889  -4.088   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.242  -3.299   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.663  -2.002   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.422  -1.100   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.479  -2.396   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.832  -1.720   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.719  -0.197   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.242  -0.592   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.960   5.103   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.663   4.257   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.663   2.678   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.242   2.509   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.073   1.381   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.550   1.099   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.366  -0.366   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.438  -0.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.960  -0.592   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.592   1.325   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.310   0.366   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.422   1.776   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.945   1.043   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.663  -3.411   0.000  0.00  0.00           O+0
CONECT    1    2   16                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   20   26                                             
CONECT    4    3                                                            
CONECT    5    6                                                            
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    9   11   22   25                                             
CONECT   11    6   10   12   28                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   20   25                                             
CONECT   14   13                                                            
CONECT   15   16                                                            
CONECT   16    1   15   17                                                  
CONECT   17   16   18   26                                                  
CONECT   18   17                                                            
CONECT   19   20                                                            
CONECT   20    3   13   19   21                                             
CONECT   21   20   22                                                       
CONECT   22   10   21   23   27                                             
CONECT   23   22                                                            
CONECT   24   25                                                            
CONECT   25   10   13   24   26                                             
CONECT   26    3   17   25   27                                             
CONECT   27   22   26                                                       
CONECT   28   11                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   64    0
END
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3D PDB for HMDB0036855 (Cincassiol B)

COMPND    HMDB0036855
HETATM    1  C1  UNL     1      -3.805   2.879   0.011  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.892   1.750   0.419  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.647   0.584   0.973  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.600  -0.385   1.546  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.806  -0.892   0.422  1.00  0.00           C  
HETATM    6  O1  UNL     1      -2.600  -1.801  -0.311  1.00  0.00           O  
HETATM    7  C6  UNL     1      -0.557  -1.661   0.812  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.750  -2.651   1.885  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.077  -2.266  -0.513  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.215  -1.224  -1.513  1.00  0.00           C  
HETATM   11  O2  UNL     1       0.734  -1.735  -2.667  1.00  0.00           O  
HETATM   12  O3  UNL     1      -1.004  -0.540  -1.749  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.256   0.103  -0.528  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.125   1.275  -0.798  1.00  0.00           C  
HETATM   15  O4  UNL     1      -3.094   0.857  -1.740  1.00  0.00           O  
HETATM   16  C12 UNL     1       0.088   0.447   0.067  1.00  0.00           C  
HETATM   17  O5  UNL     1       0.094   1.753   0.381  1.00  0.00           O  
HETATM   18  C13 UNL     1       0.385  -0.518   1.166  1.00  0.00           C  
HETATM   19  O6  UNL     1       0.237  -0.047   2.434  1.00  0.00           O  
HETATM   20  C14 UNL     1       1.790  -1.040   0.950  1.00  0.00           C  
HETATM   21  C15 UNL     1       2.268  -0.547  -0.390  1.00  0.00           C  
HETATM   22  O7  UNL     1       2.628  -1.692  -1.153  1.00  0.00           O  
HETATM   23  C16 UNL     1       3.464   0.263  -0.248  1.00  0.00           C  
HETATM   24  C17 UNL     1       4.059   0.775  -1.564  1.00  0.00           C  
HETATM   25  C18 UNL     1       3.429   1.483   0.625  1.00  0.00           C  
HETATM   26  O8  UNL     1       3.127   1.286   1.954  1.00  0.00           O  
HETATM   27  C19 UNL     1       1.038  -0.026  -0.995  1.00  0.00           C  
HETATM   28  C20 UNL     1       1.104   0.864  -2.177  1.00  0.00           C  
HETATM   29  H1  UNL     1      -3.402   3.485  -0.804  1.00  0.00           H  
HETATM   30  H2  UNL     1      -3.951   3.542   0.895  1.00  0.00           H  
HETATM   31  H3  UNL     1      -4.838   2.499  -0.236  1.00  0.00           H  
HETATM   32  H4  UNL     1      -2.178   2.100   1.192  1.00  0.00           H  
HETATM   33  H5  UNL     1      -4.267   0.935   1.812  1.00  0.00           H  
HETATM   34  H6  UNL     1      -4.277   0.077   0.219  1.00  0.00           H  
HETATM   35  H7  UNL     1      -2.084   0.161   2.330  1.00  0.00           H  
HETATM   36  H8  UNL     1      -3.210  -1.232   1.964  1.00  0.00           H  
HETATM   37  H9  UNL     1      -2.751  -2.563   0.323  1.00  0.00           H  
HETATM   38  H10 UNL     1       0.127  -2.629   2.583  1.00  0.00           H  
HETATM   39  H11 UNL     1      -0.808  -3.713   1.530  1.00  0.00           H  
HETATM   40  H12 UNL     1      -1.659  -2.493   2.496  1.00  0.00           H  
HETATM   41  H13 UNL     1       0.634  -3.077  -0.404  1.00  0.00           H  
HETATM   42  H14 UNL     1      -1.018  -2.785  -0.888  1.00  0.00           H  
HETATM   43  H15 UNL     1       0.847  -2.700  -2.586  1.00  0.00           H  
HETATM   44  H16 UNL     1      -1.600   2.137  -1.204  1.00  0.00           H  
HETATM   45  H17 UNL     1      -3.902   1.402  -1.692  1.00  0.00           H  
HETATM   46  H18 UNL     1       0.250   2.361  -0.379  1.00  0.00           H  
HETATM   47  H19 UNL     1       0.794  -0.623   3.046  1.00  0.00           H  
HETATM   48  H20 UNL     1       1.788  -2.182   0.978  1.00  0.00           H  
HETATM   49  H21 UNL     1       2.402  -0.792   1.809  1.00  0.00           H  
HETATM   50  H22 UNL     1       3.399  -2.088  -0.688  1.00  0.00           H  
HETATM   51  H23 UNL     1       4.267  -0.382   0.169  1.00  0.00           H  
HETATM   52  H24 UNL     1       5.184   0.880  -1.446  1.00  0.00           H  
HETATM   53  H25 UNL     1       3.928   0.090  -2.392  1.00  0.00           H  
HETATM   54  H26 UNL     1       3.726   1.818  -1.724  1.00  0.00           H  
HETATM   55  H27 UNL     1       2.768   2.282   0.243  1.00  0.00           H  
HETATM   56  H28 UNL     1       4.445   1.992   0.638  1.00  0.00           H  
HETATM   57  H29 UNL     1       3.885   0.987   2.507  1.00  0.00           H  
HETATM   58  H30 UNL     1       1.642   0.375  -3.014  1.00  0.00           H  
HETATM   59  H31 UNL     1       0.039   0.932  -2.572  1.00  0.00           H  
HETATM   60  H32 UNL     1       1.372   1.909  -2.005  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   14   32
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6    7   13
CONECT    6   37
CONECT    7    8    9   18
CONECT    8   38   39   40
CONECT    9   10   41   42
CONECT   10   11   12   27
CONECT   11   43
CONECT   12   13
CONECT   13   14   16
CONECT   14   15   44
CONECT   15   45
CONECT   16   17   18   27
CONECT   17   46
CONECT   18   19   20
CONECT   19   47
CONECT   20   21   48   49
CONECT   21   22   23   27
CONECT   22   50
CONECT   23   24   25   51
CONECT   24   52   53   54
CONECT   25   26   55   56
CONECT   26   57
CONECT   27   28
CONECT   28   58   59   60
END
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SMILES for HMDB0036855 (Cincassiol B)

CC(CO)C1(O)CC2(O)C3(C)CC4(O)OC5(C(O)C(C)CCC35O)C2(O)C14C
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INCHI for HMDB0036855 (Cincassiol B)

InChI=1S/C20H32O8/c1-10-5-6-16(24)13(3)8-18(26)14(4)15(23,11(2)7-21)9-17(13,25)20(14,27)19(16,28-18)12(10)22/h10-12,21-27H,5-9H2,1-4H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1, 5-Methylene-3,7-dinitroso-1,3,5,7-tetraazacyclooctaneHMDB
1,5-Endomethylene-3,7-dinitroso-1,3,5,7-tetraazacyclooctaneHMDB
1,5-Methylene-3,7-dinitroso-1,3,5,7-tetraazacyclooctaneHMDB
3, 7-Di-N-nitrosopentamethylenetetramineHMDB
3,4-Di-N-nitrosopentamethylenetetramineHMDB
3,7-Di-N-nitrosopentamethylenetetramineHMDB
3,7-Dinitroso-1,3,5, 7-tetraazabicyclo(3,3,1)nonaneHMDB
3,7-Dinitroso-1,3,5,7-tetraazabicyclo(3,3,1)nonaneHMDB
3,7-Dinitroso-1,3,5,7-tetraazabicyclo(3.3.1)nonaneHMDB
3,7-Dinitroso-1,3,5,7-tetraazabicyclo-(3,3,1)-nonaneHMDB
3,7-Dinitroso-1,3,5,7-tetraazabicyclo[3.3.1]nonaneHMDB
Aceto DNPT 100HMDB
Aceto DNPT 40HMDB
Aceto DNPT 80HMDB
Cellmic a 80HMDB
Celmike aHMDB
Chempor N 90HMDB
Chempor PC 65HMDB
CHKHZ 18HMDB
CHKHZ-18HMDB
Di-N-nitrosopentamethylenetetramineHMDB
Dinitroso-pentamethylenetetramineHMDB
DinitrosopentamethenetetramineHMDB
Dinitrosopentamethylene tetramineHMDB
DinitrosopentamethylenetetraamineHMDB
DinitrosopentamethylenetetramineHMDB
DipentaxHMDB
DNMPTHMDB
DNPMTHMDB
DNPTHMDB
Khempor N 90HMDB
MicroporHMDB
Mikrofor NHMDB
N(1),N(3)-DinitrosopentamethylenetetramineHMDB
N, N'-dinitrosopentamethylenetetramineHMDB
N, N-DinitrosopentamethylenetetramineHMDB
N,N'-dinitrosopenta-methylenetetramine, pureHMDB
N,N'-dinitrosopentamethylenetetramineHMDB
N,N-DinitrosopentamethylenetetramineHMDB
OPEXHMDB
Opex 80HMDB
Opex 93HMDB
Porofor CHKHC-18HMDB
Porofor CHKHZ-18HMDB
Porofor dno/fHMDB
Porophor bHMDB
Porotor dno/fHMDB
Unicel 100HMDB
Unicel NDHMDB
Unicel NDXHMDB
Unicel-NDHMDB
Vulcacel b-40HMDB
Vulcacel BNHMDB
Vulcacel BN 94HMDB
Chemical FormulaC20H32O8
Average Molecular Weight400.4633
Monoisotopic Molecular Weight400.209718
IUPAC Name11-(1-hydroxypropan-2-yl)-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.0¹,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecane-2,6,9,11,13,14-hexol
Traditional Name11-(1-hydroxypropan-2-yl)-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.0¹,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecane-2,6,9,11,13,14-hexol
CAS Registry Number73599-13-0
SMILES
CC(CO)C1(O)CC2(O)C3(C)CC4(O)OC5(C(O)C(C)CCC35O)C2(O)C14C
InChI Identifier
InChI=1S/C20H32O8/c1-10-5-6-16(24)13(3)8-18(26)14(4)15(23,11(2)7-21)9-17(13,25)20(14,27)19(16,28-18)12(10)22/h10-12,21-27H,5-9H2,1-4H3
InChI KeyLIGPZBKBGCJTGC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentDiterpenoids
Alternative Parents
Substituents
  • Diterpenoid
  • Ryanodane diterpenoid
  • Oxepane
  • Oxane
  • Monosaccharide
  • Tetrahydrofuran
  • Tertiary alcohol
  • Cyclic alcohol
  • Secondary alcohol
  • Hemiacetal
  • Organoheterocyclic compound
  • Polyol
  • Oxacycle
  • Primary alcohol
  • Alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility49.3 g/LALOGPS
logP-0.77ALOGPS
logP-2.1ChemAxon
logS-0.91ALOGPS
pKa (Strongest Acidic)11.32ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area150.84 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity95.34 m³·mol⁻¹ChemAxon
Polarizability40.89 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+189.95831661259
DarkChem[M-H]-182.89331661259
DeepCCS[M-2H]-234.87530932474
DeepCCS[M+Na]+210.10330932474
AllCCS[M+H]+191.632859911
AllCCS[M+H-H2O]+189.332859911
AllCCS[M+NH4]+193.732859911
AllCCS[M+Na]+194.332859911
AllCCS[M-H]-200.232859911
AllCCS[M+Na-2H]-200.332859911
AllCCS[M+HCOO]-200.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Cincassiol BCC(CO)C1(O)CC2(O)C3(C)CC4(O)OC5(C(O)C(C)CCC35O)C2(O)C14C4042.1Standard polar33892256
Cincassiol BCC(CO)C1(O)CC2(O)C3(C)CC4(O)OC5(C(O)C(C)CCC35O)C2(O)C14C2856.9Standard non polar33892256
Cincassiol BCC(CO)C1(O)CC2(O)C3(C)CC4(O)OC5(C(O)C(C)CCC35O)C2(O)C14C3205.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Cincassiol B,1TMS,isomer #1CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O)C3(O)CC(O)(C(C)CO[Si](C)(C)C)C41C3126.7Semi standard non polar33892256
Cincassiol B,1TMS,isomer #2CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O)C3(O)CC(O[Si](C)(C)C)(C(C)CO)C41C3154.7Semi standard non polar33892256
Cincassiol B,1TMS,isomer #3CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O)C3(O[Si](C)(C)C)CC(O)(C(C)CO)C41C3172.4Semi standard non polar33892256
Cincassiol B,1TMS,isomer #4CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC2(C1O)C1(O)C3(O)CC(O)(C(C)CO)C41C3189.0Semi standard non polar33892256
Cincassiol B,1TMS,isomer #5CC1CCC2(O)C3(C)CC4(O)OC2(C1O[Si](C)(C)C)C1(O)C3(O)CC(O)(C(C)CO)C41C3164.8Semi standard non polar33892256
Cincassiol B,1TMS,isomer #6CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC2(C1O)C1(O)C3(O)CC(O)(C(C)CO)C41C3171.2Semi standard non polar33892256
Cincassiol B,1TMS,isomer #7CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O[Si](C)(C)C)C3(O)CC(O)(C(C)CO)C41C3164.7Semi standard non polar33892256
Cincassiol B,2TMS,isomer #1CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC2(C1O)C1(O)C3(O)CC(O)(C(C)CO[Si](C)(C)C)C41C3096.9Semi standard non polar33892256
Cincassiol B,2TMS,isomer #10CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O[Si](C)(C)C)C3(O)CC(O[Si](C)(C)C)(C(C)CO)C41C3102.9Semi standard non polar33892256
Cincassiol B,2TMS,isomer #11CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O)C3(O[Si](C)(C)C)CC(O[Si](C)(C)C)(C(C)CO)C41C3090.5Semi standard non polar33892256
Cincassiol B,2TMS,isomer #12CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC2(C1O)C1(O)C3(O[Si](C)(C)C)CC(O)(C(C)CO)C41C3118.4Semi standard non polar33892256
Cincassiol B,2TMS,isomer #13CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC2(C1O)C1(O)C3(O[Si](C)(C)C)CC(O)(C(C)CO)C41C3153.1Semi standard non polar33892256
Cincassiol B,2TMS,isomer #14CC1CCC2(O)C3(C)CC4(O)OC2(C1O[Si](C)(C)C)C1(O)C3(O[Si](C)(C)C)CC(O)(C(C)CO)C41C3122.5Semi standard non polar33892256
Cincassiol B,2TMS,isomer #15CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC(O)(C(C)CO)C41C3126.0Semi standard non polar33892256
Cincassiol B,2TMS,isomer #16CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC2(C1O)C1(O)C3(O)CC(O)(C(C)CO)C41C3155.0Semi standard non polar33892256
Cincassiol B,2TMS,isomer #17CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC2(C1O[Si](C)(C)C)C1(O)C3(O)CC(O)(C(C)CO)C41C3149.7Semi standard non polar33892256
Cincassiol B,2TMS,isomer #18CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC2(C1O)C1(O[Si](C)(C)C)C3(O)CC(O)(C(C)CO)C41C3143.3Semi standard non polar33892256
Cincassiol B,2TMS,isomer #19CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC2(C1O[Si](C)(C)C)C1(O)C3(O)CC(O)(C(C)CO)C41C3133.8Semi standard non polar33892256
Cincassiol B,2TMS,isomer #2CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC2(C1O)C1(O)C3(O)CC(O)(C(C)CO[Si](C)(C)C)C41C3119.3Semi standard non polar33892256
Cincassiol B,2TMS,isomer #20CC1CCC2(O)C3(C)CC4(O)OC2(C1O[Si](C)(C)C)C1(O[Si](C)(C)C)C3(O)CC(O)(C(C)CO)C41C3117.3Semi standard non polar33892256
Cincassiol B,2TMS,isomer #21CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC2(C1O)C1(O[Si](C)(C)C)C3(O)CC(O)(C(C)CO)C41C3119.8Semi standard non polar33892256
Cincassiol B,2TMS,isomer #3CC1CCC2(O)C3(C)CC4(O)OC2(C1O[Si](C)(C)C)C1(O)C3(O)CC(O)(C(C)CO[Si](C)(C)C)C41C3109.1Semi standard non polar33892256
Cincassiol B,2TMS,isomer #4CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O[Si](C)(C)C)C3(O)CC(O)(C(C)CO[Si](C)(C)C)C41C3092.7Semi standard non polar33892256
Cincassiol B,2TMS,isomer #5CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O)C3(O[Si](C)(C)C)CC(O)(C(C)CO[Si](C)(C)C)C41C3091.7Semi standard non polar33892256
Cincassiol B,2TMS,isomer #6CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O)C3(O)CC(O[Si](C)(C)C)(C(C)CO[Si](C)(C)C)C41C3101.6Semi standard non polar33892256
Cincassiol B,2TMS,isomer #7CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC2(C1O)C1(O)C3(O)CC(O[Si](C)(C)C)(C(C)CO)C41C3101.5Semi standard non polar33892256
Cincassiol B,2TMS,isomer #8CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC2(C1O)C1(O)C3(O)CC(O[Si](C)(C)C)(C(C)CO)C41C3134.9Semi standard non polar33892256
Cincassiol B,2TMS,isomer #9CC1CCC2(O)C3(C)CC4(O)OC2(C1O[Si](C)(C)C)C1(O)C3(O)CC(O[Si](C)(C)C)(C(C)CO)C41C3113.9Semi standard non polar33892256
Cincassiol B,3TMS,isomer #1CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC2(C1O)C1(O)C3(O)CC(O)(C(C)CO[Si](C)(C)C)C41C3054.0Semi standard non polar33892256
Cincassiol B,3TMS,isomer #10CC1CCC2(O)C3(C)CC4(O)OC2(C1O[Si](C)(C)C)C1(O[Si](C)(C)C)C3(O)CC(O)(C(C)CO[Si](C)(C)C)C41C3026.7Semi standard non polar33892256
Cincassiol B,3TMS,isomer #11CC1CCC2(O)C3(C)CC4(O)OC2(C1O[Si](C)(C)C)C1(O)C3(O[Si](C)(C)C)CC(O)(C(C)CO[Si](C)(C)C)C41C3025.7Semi standard non polar33892256
Cincassiol B,3TMS,isomer #12CC1CCC2(O)C3(C)CC4(O)OC2(C1O[Si](C)(C)C)C1(O)C3(O)CC(O[Si](C)(C)C)(C(C)CO[Si](C)(C)C)C41C3046.9Semi standard non polar33892256
Cincassiol B,3TMS,isomer #13CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC(O)(C(C)CO[Si](C)(C)C)C41C3020.5Semi standard non polar33892256
Cincassiol B,3TMS,isomer #14CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O[Si](C)(C)C)C3(O)CC(O[Si](C)(C)C)(C(C)CO[Si](C)(C)C)C41C3033.9Semi standard non polar33892256
Cincassiol B,3TMS,isomer #15CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O)C3(O[Si](C)(C)C)CC(O[Si](C)(C)C)(C(C)CO[Si](C)(C)C)C41C3029.8Semi standard non polar33892256
Cincassiol B,3TMS,isomer #16CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC2(C1O)C1(O)C3(O)CC(O[Si](C)(C)C)(C(C)CO)C41C3062.4Semi standard non polar33892256
Cincassiol B,3TMS,isomer #17CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC2(C1O[Si](C)(C)C)C1(O)C3(O)CC(O[Si](C)(C)C)(C(C)CO)C41C3042.8Semi standard non polar33892256
Cincassiol B,3TMS,isomer #18CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC2(C1O)C1(O[Si](C)(C)C)C3(O)CC(O[Si](C)(C)C)(C(C)CO)C41C3035.3Semi standard non polar33892256
Cincassiol B,3TMS,isomer #19CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC2(C1O)C1(O)C3(O[Si](C)(C)C)CC(O[Si](C)(C)C)(C(C)CO)C41C3023.4Semi standard non polar33892256
Cincassiol B,3TMS,isomer #2CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC2(C1O[Si](C)(C)C)C1(O)C3(O)CC(O)(C(C)CO[Si](C)(C)C)C41C3041.3Semi standard non polar33892256
Cincassiol B,3TMS,isomer #20CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC2(C1O[Si](C)(C)C)C1(O)C3(O)CC(O[Si](C)(C)C)(C(C)CO)C41C3076.9Semi standard non polar33892256
Cincassiol B,3TMS,isomer #21CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC2(C1O)C1(O[Si](C)(C)C)C3(O)CC(O[Si](C)(C)C)(C(C)CO)C41C3066.5Semi standard non polar33892256
Cincassiol B,3TMS,isomer #22CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC2(C1O)C1(O)C3(O[Si](C)(C)C)CC(O[Si](C)(C)C)(C(C)CO)C41C3068.2Semi standard non polar33892256
Cincassiol B,3TMS,isomer #23CC1CCC2(O)C3(C)CC4(O)OC2(C1O[Si](C)(C)C)C1(O[Si](C)(C)C)C3(O)CC(O[Si](C)(C)C)(C(C)CO)C41C3044.9Semi standard non polar33892256
Cincassiol B,3TMS,isomer #24CC1CCC2(O)C3(C)CC4(O)OC2(C1O[Si](C)(C)C)C1(O)C3(O[Si](C)(C)C)CC(O[Si](C)(C)C)(C(C)CO)C41C3039.4Semi standard non polar33892256
Cincassiol B,3TMS,isomer #25CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC(O[Si](C)(C)C)(C(C)CO)C41C3045.5Semi standard non polar33892256
Cincassiol B,3TMS,isomer #26CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC2(C1O)C1(O)C3(O[Si](C)(C)C)CC(O)(C(C)CO)C41C3089.5Semi standard non polar33892256
Cincassiol B,3TMS,isomer #27CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC2(C1O[Si](C)(C)C)C1(O)C3(O[Si](C)(C)C)CC(O)(C(C)CO)C41C3070.7Semi standard non polar33892256
Cincassiol B,3TMS,isomer #28CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC2(C1O)C1(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC(O)(C(C)CO)C41C3074.1Semi standard non polar33892256
Cincassiol B,3TMS,isomer #29CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC2(C1O[Si](C)(C)C)C1(O)C3(O[Si](C)(C)C)CC(O)(C(C)CO)C41C3096.7Semi standard non polar33892256
Cincassiol B,3TMS,isomer #3CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC2(C1O)C1(O[Si](C)(C)C)C3(O)CC(O)(C(C)CO[Si](C)(C)C)C41C3017.2Semi standard non polar33892256
Cincassiol B,3TMS,isomer #30CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC2(C1O)C1(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC(O)(C(C)CO)C41C3098.0Semi standard non polar33892256
Cincassiol B,3TMS,isomer #31CC1CCC2(O)C3(C)CC4(O)OC2(C1O[Si](C)(C)C)C1(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC(O)(C(C)CO)C41C3081.7Semi standard non polar33892256
Cincassiol B,3TMS,isomer #32CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC2(C1O[Si](C)(C)C)C1(O)C3(O)CC(O)(C(C)CO)C41C3097.7Semi standard non polar33892256
Cincassiol B,3TMS,isomer #33CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC2(C1O)C1(O[Si](C)(C)C)C3(O)CC(O)(C(C)CO)C41C3083.0Semi standard non polar33892256
Cincassiol B,3TMS,isomer #34CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC2(C1O[Si](C)(C)C)C1(O[Si](C)(C)C)C3(O)CC(O)(C(C)CO)C41C3088.0Semi standard non polar33892256
Cincassiol B,3TMS,isomer #35CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC2(C1O[Si](C)(C)C)C1(O[Si](C)(C)C)C3(O)CC(O)(C(C)CO)C41C3076.5Semi standard non polar33892256
Cincassiol B,3TMS,isomer #4CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC2(C1O)C1(O)C3(O[Si](C)(C)C)CC(O)(C(C)CO[Si](C)(C)C)C41C3012.7Semi standard non polar33892256
Cincassiol B,3TMS,isomer #5CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC2(C1O)C1(O)C3(O)CC(O[Si](C)(C)C)(C(C)CO[Si](C)(C)C)C41C3024.9Semi standard non polar33892256
Cincassiol B,3TMS,isomer #6CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC2(C1O[Si](C)(C)C)C1(O)C3(O)CC(O)(C(C)CO[Si](C)(C)C)C41C3065.8Semi standard non polar33892256
Cincassiol B,3TMS,isomer #7CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC2(C1O)C1(O[Si](C)(C)C)C3(O)CC(O)(C(C)CO[Si](C)(C)C)C41C3045.3Semi standard non polar33892256
Cincassiol B,3TMS,isomer #8CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC2(C1O)C1(O)C3(O[Si](C)(C)C)CC(O)(C(C)CO[Si](C)(C)C)C41C3046.1Semi standard non polar33892256
Cincassiol B,3TMS,isomer #9CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC2(C1O)C1(O)C3(O)CC(O[Si](C)(C)C)(C(C)CO[Si](C)(C)C)C41C3067.6Semi standard non polar33892256
Cincassiol B,4TMS,isomer #1CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC2(C1O[Si](C)(C)C)C1(O)C3(O)CC(O)(C(C)CO[Si](C)(C)C)C41C3024.3Semi standard non polar33892256
Cincassiol B,4TMS,isomer #10CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC2(C1O)C1(O)C3(O[Si](C)(C)C)CC(O[Si](C)(C)C)(C(C)CO[Si](C)(C)C)C41C2998.0Semi standard non polar33892256
Cincassiol B,4TMS,isomer #11CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC2(C1O[Si](C)(C)C)C1(O[Si](C)(C)C)C3(O)CC(O)(C(C)CO[Si](C)(C)C)C41C3021.5Semi standard non polar33892256
Cincassiol B,4TMS,isomer #12CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC2(C1O[Si](C)(C)C)C1(O)C3(O[Si](C)(C)C)CC(O)(C(C)CO[Si](C)(C)C)C41C3024.2Semi standard non polar33892256
Cincassiol B,4TMS,isomer #13CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC2(C1O[Si](C)(C)C)C1(O)C3(O)CC(O[Si](C)(C)C)(C(C)CO[Si](C)(C)C)C41C3039.9Semi standard non polar33892256
Cincassiol B,4TMS,isomer #14CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC2(C1O)C1(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC(O)(C(C)CO[Si](C)(C)C)C41C3025.8Semi standard non polar33892256
Cincassiol B,4TMS,isomer #15CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC2(C1O)C1(O[Si](C)(C)C)C3(O)CC(O[Si](C)(C)C)(C(C)CO[Si](C)(C)C)C41C3031.3Semi standard non polar33892256
Cincassiol B,4TMS,isomer #16CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC2(C1O)C1(O)C3(O[Si](C)(C)C)CC(O[Si](C)(C)C)(C(C)CO[Si](C)(C)C)C41C3031.7Semi standard non polar33892256
Cincassiol B,4TMS,isomer #17CC1CCC2(O)C3(C)CC4(O)OC2(C1O[Si](C)(C)C)C1(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC(O)(C(C)CO[Si](C)(C)C)C41C3015.3Semi standard non polar33892256
Cincassiol B,4TMS,isomer #18CC1CCC2(O)C3(C)CC4(O)OC2(C1O[Si](C)(C)C)C1(O[Si](C)(C)C)C3(O)CC(O[Si](C)(C)C)(C(C)CO[Si](C)(C)C)C41C3011.1Semi standard non polar33892256
Cincassiol B,4TMS,isomer #19CC1CCC2(O)C3(C)CC4(O)OC2(C1O[Si](C)(C)C)C1(O)C3(O[Si](C)(C)C)CC(O[Si](C)(C)C)(C(C)CO[Si](C)(C)C)C41C3005.7Semi standard non polar33892256
Cincassiol B,4TMS,isomer #2CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC2(C1O)C1(O[Si](C)(C)C)C3(O)CC(O)(C(C)CO[Si](C)(C)C)C41C3017.1Semi standard non polar33892256
Cincassiol B,4TMS,isomer #20CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC(O[Si](C)(C)C)(C(C)CO[Si](C)(C)C)C41C3015.0Semi standard non polar33892256
Cincassiol B,4TMS,isomer #21CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC2(C1O[Si](C)(C)C)C1(O)C3(O)CC(O[Si](C)(C)C)(C(C)CO)C41C3046.0Semi standard non polar33892256
Cincassiol B,4TMS,isomer #22CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC2(C1O)C1(O[Si](C)(C)C)C3(O)CC(O[Si](C)(C)C)(C(C)CO)C41C3047.5Semi standard non polar33892256
Cincassiol B,4TMS,isomer #23CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC2(C1O)C1(O)C3(O[Si](C)(C)C)CC(O[Si](C)(C)C)(C(C)CO)C41C3036.0Semi standard non polar33892256
Cincassiol B,4TMS,isomer #24CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC2(C1O[Si](C)(C)C)C1(O[Si](C)(C)C)C3(O)CC(O[Si](C)(C)C)(C(C)CO)C41C3040.9Semi standard non polar33892256
Cincassiol B,4TMS,isomer #25CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC2(C1O[Si](C)(C)C)C1(O)C3(O[Si](C)(C)C)CC(O[Si](C)(C)C)(C(C)CO)C41C3024.6Semi standard non polar33892256
Cincassiol B,4TMS,isomer #26CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC2(C1O)C1(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC(O[Si](C)(C)C)(C(C)CO)C41C3036.5Semi standard non polar33892256
Cincassiol B,4TMS,isomer #27CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC2(C1O[Si](C)(C)C)C1(O[Si](C)(C)C)C3(O)CC(O[Si](C)(C)C)(C(C)CO)C41C3051.4Semi standard non polar33892256
Cincassiol B,4TMS,isomer #28CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC2(C1O[Si](C)(C)C)C1(O)C3(O[Si](C)(C)C)CC(O[Si](C)(C)C)(C(C)CO)C41C3046.0Semi standard non polar33892256
Cincassiol B,4TMS,isomer #29CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC2(C1O)C1(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC(O[Si](C)(C)C)(C(C)CO)C41C3047.9Semi standard non polar33892256
Cincassiol B,4TMS,isomer #3CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC2(C1O)C1(O)C3(O[Si](C)(C)C)CC(O)(C(C)CO[Si](C)(C)C)C41C3015.6Semi standard non polar33892256
Cincassiol B,4TMS,isomer #30CC1CCC2(O)C3(C)CC4(O)OC2(C1O[Si](C)(C)C)C1(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC(O[Si](C)(C)C)(C(C)CO)C41C3042.4Semi standard non polar33892256
Cincassiol B,4TMS,isomer #31CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC2(C1O[Si](C)(C)C)C1(O)C3(O[Si](C)(C)C)CC(O)(C(C)CO)C41C3064.6Semi standard non polar33892256
Cincassiol B,4TMS,isomer #32CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC2(C1O)C1(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC(O)(C(C)CO)C41C3065.1Semi standard non polar33892256
Cincassiol B,4TMS,isomer #33CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC2(C1O[Si](C)(C)C)C1(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC(O)(C(C)CO)C41C3064.2Semi standard non polar33892256
Cincassiol B,4TMS,isomer #34CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC2(C1O[Si](C)(C)C)C1(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC(O)(C(C)CO)C41C3076.0Semi standard non polar33892256
Cincassiol B,4TMS,isomer #35CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC2(C1O[Si](C)(C)C)C1(O[Si](C)(C)C)C3(O)CC(O)(C(C)CO)C41C3067.1Semi standard non polar33892256
Cincassiol B,4TMS,isomer #4CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC2(C1O)C1(O)C3(O)CC(O[Si](C)(C)C)(C(C)CO[Si](C)(C)C)C41C3020.9Semi standard non polar33892256
Cincassiol B,4TMS,isomer #5CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC2(C1O[Si](C)(C)C)C1(O[Si](C)(C)C)C3(O)CC(O)(C(C)CO[Si](C)(C)C)C41C3013.8Semi standard non polar33892256
Cincassiol B,4TMS,isomer #6CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC2(C1O[Si](C)(C)C)C1(O)C3(O[Si](C)(C)C)CC(O)(C(C)CO[Si](C)(C)C)C41C3006.0Semi standard non polar33892256
Cincassiol B,4TMS,isomer #7CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC2(C1O[Si](C)(C)C)C1(O)C3(O)CC(O[Si](C)(C)C)(C(C)CO[Si](C)(C)C)C41C3005.6Semi standard non polar33892256
Cincassiol B,4TMS,isomer #8CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC2(C1O)C1(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC(O)(C(C)CO[Si](C)(C)C)C41C3015.6Semi standard non polar33892256
Cincassiol B,4TMS,isomer #9CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC2(C1O)C1(O[Si](C)(C)C)C3(O)CC(O[Si](C)(C)C)(C(C)CO[Si](C)(C)C)C41C3012.9Semi standard non polar33892256
Cincassiol B,5TMS,isomer #1CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC2(C1O[Si](C)(C)C)C1(O[Si](C)(C)C)C3(O)CC(O)(C(C)CO[Si](C)(C)C)C41C3025.4Semi standard non polar33892256
Cincassiol B,5TMS,isomer #10CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC2(C1O)C1(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC(O[Si](C)(C)C)(C(C)CO[Si](C)(C)C)C41C3021.0Semi standard non polar33892256
Cincassiol B,5TMS,isomer #11CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC2(C1O[Si](C)(C)C)C1(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC(O)(C(C)CO[Si](C)(C)C)C41C3030.7Semi standard non polar33892256
Cincassiol B,5TMS,isomer #12CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC2(C1O[Si](C)(C)C)C1(O[Si](C)(C)C)C3(O)CC(O[Si](C)(C)C)(C(C)CO[Si](C)(C)C)C41C3034.3Semi standard non polar33892256
Cincassiol B,5TMS,isomer #13CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC2(C1O[Si](C)(C)C)C1(O)C3(O[Si](C)(C)C)CC(O[Si](C)(C)C)(C(C)CO[Si](C)(C)C)C41C3025.8Semi standard non polar33892256
Cincassiol B,5TMS,isomer #14CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC2(C1O)C1(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC(O[Si](C)(C)C)(C(C)CO[Si](C)(C)C)C41C3037.3Semi standard non polar33892256
Cincassiol B,5TMS,isomer #15CC1CCC2(O)C3(C)CC4(O)OC2(C1O[Si](C)(C)C)C1(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC(O[Si](C)(C)C)(C(C)CO[Si](C)(C)C)C41C3023.9Semi standard non polar33892256
Cincassiol B,5TMS,isomer #16CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC2(C1O[Si](C)(C)C)C1(O[Si](C)(C)C)C3(O)CC(O[Si](C)(C)C)(C(C)CO)C41C3046.6Semi standard non polar33892256
Cincassiol B,5TMS,isomer #17CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC2(C1O[Si](C)(C)C)C1(O)C3(O[Si](C)(C)C)CC(O[Si](C)(C)C)(C(C)CO)C41C3035.5Semi standard non polar33892256
Cincassiol B,5TMS,isomer #18CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC2(C1O)C1(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC(O[Si](C)(C)C)(C(C)CO)C41C3044.7Semi standard non polar33892256
Cincassiol B,5TMS,isomer #19CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC2(C1O[Si](C)(C)C)C1(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC(O[Si](C)(C)C)(C(C)CO)C41C3037.8Semi standard non polar33892256
Cincassiol B,5TMS,isomer #2CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC2(C1O[Si](C)(C)C)C1(O)C3(O[Si](C)(C)C)CC(O)(C(C)CO[Si](C)(C)C)C41C3021.6Semi standard non polar33892256
Cincassiol B,5TMS,isomer #20CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC2(C1O[Si](C)(C)C)C1(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC(O[Si](C)(C)C)(C(C)CO)C41C3050.6Semi standard non polar33892256
Cincassiol B,5TMS,isomer #21CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC2(C1O[Si](C)(C)C)C1(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC(O)(C(C)CO)C41C3065.6Semi standard non polar33892256
Cincassiol B,5TMS,isomer #3CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC2(C1O[Si](C)(C)C)C1(O)C3(O)CC(O[Si](C)(C)C)(C(C)CO[Si](C)(C)C)C41C3020.1Semi standard non polar33892256
Cincassiol B,5TMS,isomer #4CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC2(C1O)C1(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC(O)(C(C)CO[Si](C)(C)C)C41C3027.2Semi standard non polar33892256
Cincassiol B,5TMS,isomer #5CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC2(C1O)C1(O[Si](C)(C)C)C3(O)CC(O[Si](C)(C)C)(C(C)CO[Si](C)(C)C)C41C3034.0Semi standard non polar33892256
Cincassiol B,5TMS,isomer #6CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC2(C1O)C1(O)C3(O[Si](C)(C)C)CC(O[Si](C)(C)C)(C(C)CO[Si](C)(C)C)C41C3018.6Semi standard non polar33892256
Cincassiol B,5TMS,isomer #7CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC2(C1O[Si](C)(C)C)C1(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC(O)(C(C)CO[Si](C)(C)C)C41C3025.6Semi standard non polar33892256
Cincassiol B,5TMS,isomer #8CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC2(C1O[Si](C)(C)C)C1(O[Si](C)(C)C)C3(O)CC(O[Si](C)(C)C)(C(C)CO[Si](C)(C)C)C41C3023.3Semi standard non polar33892256
Cincassiol B,5TMS,isomer #9CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC2(C1O[Si](C)(C)C)C1(O)C3(O[Si](C)(C)C)CC(O[Si](C)(C)C)(C(C)CO[Si](C)(C)C)C41C3006.7Semi standard non polar33892256
Cincassiol B,6TMS,isomer #1CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC2(C1O[Si](C)(C)C)C1(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC(O)(C(C)CO[Si](C)(C)C)C41C3005.6Semi standard non polar33892256
Cincassiol B,6TMS,isomer #2CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC2(C1O[Si](C)(C)C)C1(O[Si](C)(C)C)C3(O)CC(O[Si](C)(C)C)(C(C)CO[Si](C)(C)C)C41C3021.8Semi standard non polar33892256
Cincassiol B,6TMS,isomer #3CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC2(C1O[Si](C)(C)C)C1(O)C3(O[Si](C)(C)C)CC(O[Si](C)(C)C)(C(C)CO[Si](C)(C)C)C41C3001.6Semi standard non polar33892256
Cincassiol B,6TMS,isomer #4CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC2(C1O)C1(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC(O[Si](C)(C)C)(C(C)CO[Si](C)(C)C)C41C3006.6Semi standard non polar33892256
Cincassiol B,6TMS,isomer #5CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O)OC2(C1O[Si](C)(C)C)C1(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC(O[Si](C)(C)C)(C(C)CO[Si](C)(C)C)C41C3011.8Semi standard non polar33892256
Cincassiol B,6TMS,isomer #6CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C)OC2(C1O[Si](C)(C)C)C1(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC(O[Si](C)(C)C)(C(C)CO[Si](C)(C)C)C41C3011.7Semi standard non polar33892256
Cincassiol B,6TMS,isomer #7CC1CCC2(O[Si](C)(C)C)C3(C)CC4(O[Si](C)(C)C)OC2(C1O[Si](C)(C)C)C1(O[Si](C)(C)C)C3(O[Si](C)(C)C)CC(O[Si](C)(C)C)(C(C)CO)C41C3014.4Semi standard non polar33892256
Cincassiol B,1TBDMS,isomer #1CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O)C3(O)CC(O)(C(C)CO[Si](C)(C)C(C)(C)C)C41C3386.1Semi standard non polar33892256
Cincassiol B,1TBDMS,isomer #2CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O)C3(O)CC(O[Si](C)(C)C(C)(C)C)(C(C)CO)C41C3399.1Semi standard non polar33892256
Cincassiol B,1TBDMS,isomer #3CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O)C3(O[Si](C)(C)C(C)(C)C)CC(O)(C(C)CO)C41C3402.0Semi standard non polar33892256
Cincassiol B,1TBDMS,isomer #4CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O)C1(O)C3(O)CC(O)(C(C)CO)C41C3434.2Semi standard non polar33892256
Cincassiol B,1TBDMS,isomer #5CC1CCC2(O)C3(C)CC4(O)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O)C3(O)CC(O)(C(C)CO)C41C3396.5Semi standard non polar33892256
Cincassiol B,1TBDMS,isomer #6CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O)OC2(C1O)C1(O)C3(O)CC(O)(C(C)CO)C41C3410.1Semi standard non polar33892256
Cincassiol B,1TBDMS,isomer #7CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O[Si](C)(C)C(C)(C)C)C3(O)CC(O)(C(C)CO)C41C3407.5Semi standard non polar33892256
Cincassiol B,2TBDMS,isomer #1CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O)OC2(C1O)C1(O)C3(O)CC(O)(C(C)CO[Si](C)(C)C(C)(C)C)C41C3578.2Semi standard non polar33892256
Cincassiol B,2TBDMS,isomer #10CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O[Si](C)(C)C(C)(C)C)C3(O)CC(O[Si](C)(C)C(C)(C)C)(C(C)CO)C41C3579.3Semi standard non polar33892256
Cincassiol B,2TBDMS,isomer #11CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O)C3(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)(C(C)CO)C41C3567.9Semi standard non polar33892256
Cincassiol B,2TBDMS,isomer #12CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O)OC2(C1O)C1(O)C3(O[Si](C)(C)C(C)(C)C)CC(O)(C(C)CO)C41C3597.4Semi standard non polar33892256
Cincassiol B,2TBDMS,isomer #13CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O)C1(O)C3(O[Si](C)(C)C(C)(C)C)CC(O)(C(C)CO)C41C3634.9Semi standard non polar33892256
Cincassiol B,2TBDMS,isomer #14CC1CCC2(O)C3(C)CC4(O)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O)C3(O[Si](C)(C)C(C)(C)C)CC(O)(C(C)CO)C41C3590.1Semi standard non polar33892256
Cincassiol B,2TBDMS,isomer #15CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O[Si](C)(C)C(C)(C)C)C3(O[Si](C)(C)C(C)(C)C)CC(O)(C(C)CO)C41C3606.7Semi standard non polar33892256
Cincassiol B,2TBDMS,isomer #16CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O)C1(O)C3(O)CC(O)(C(C)CO)C41C3634.8Semi standard non polar33892256
Cincassiol B,2TBDMS,isomer #17CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O)C3(O)CC(O)(C(C)CO)C41C3630.7Semi standard non polar33892256
Cincassiol B,2TBDMS,isomer #18CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O)C1(O[Si](C)(C)C(C)(C)C)C3(O)CC(O)(C(C)CO)C41C3627.8Semi standard non polar33892256
Cincassiol B,2TBDMS,isomer #19CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O)C3(O)CC(O)(C(C)CO)C41C3603.0Semi standard non polar33892256
Cincassiol B,2TBDMS,isomer #2CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O)C1(O)C3(O)CC(O)(C(C)CO[Si](C)(C)C(C)(C)C)C41C3623.2Semi standard non polar33892256
Cincassiol B,2TBDMS,isomer #20CC1CCC2(O)C3(C)CC4(O)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C3(O)CC(O)(C(C)CO)C41C3594.5Semi standard non polar33892256
Cincassiol B,2TBDMS,isomer #21CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O)OC2(C1O)C1(O[Si](C)(C)C(C)(C)C)C3(O)CC(O)(C(C)CO)C41C3601.7Semi standard non polar33892256
Cincassiol B,2TBDMS,isomer #3CC1CCC2(O)C3(C)CC4(O)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O)C3(O)CC(O)(C(C)CO[Si](C)(C)C(C)(C)C)C41C3591.2Semi standard non polar33892256
Cincassiol B,2TBDMS,isomer #4CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O[Si](C)(C)C(C)(C)C)C3(O)CC(O)(C(C)CO[Si](C)(C)C(C)(C)C)C41C3584.5Semi standard non polar33892256
Cincassiol B,2TBDMS,isomer #5CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O)C3(O[Si](C)(C)C(C)(C)C)CC(O)(C(C)CO[Si](C)(C)C(C)(C)C)C41C3578.3Semi standard non polar33892256
Cincassiol B,2TBDMS,isomer #6CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O)C3(O)CC(O[Si](C)(C)C(C)(C)C)(C(C)CO[Si](C)(C)C(C)(C)C)C41C3607.6Semi standard non polar33892256
Cincassiol B,2TBDMS,isomer #7CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O)OC2(C1O)C1(O)C3(O)CC(O[Si](C)(C)C(C)(C)C)(C(C)CO)C41C3568.0Semi standard non polar33892256
Cincassiol B,2TBDMS,isomer #8CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O)C1(O)C3(O)CC(O[Si](C)(C)C(C)(C)C)(C(C)CO)C41C3611.5Semi standard non polar33892256
Cincassiol B,2TBDMS,isomer #9CC1CCC2(O)C3(C)CC4(O)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O)C3(O)CC(O[Si](C)(C)C(C)(C)C)(C(C)CO)C41C3582.4Semi standard non polar33892256
Cincassiol B,3TBDMS,isomer #1CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O)C1(O)C3(O)CC(O)(C(C)CO[Si](C)(C)C(C)(C)C)C41C3784.1Semi standard non polar33892256
Cincassiol B,3TBDMS,isomer #10CC1CCC2(O)C3(C)CC4(O)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C3(O)CC(O)(C(C)CO[Si](C)(C)C(C)(C)C)C41C3754.8Semi standard non polar33892256
Cincassiol B,3TBDMS,isomer #11CC1CCC2(O)C3(C)CC4(O)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O)C3(O[Si](C)(C)C(C)(C)C)CC(O)(C(C)CO[Si](C)(C)C(C)(C)C)C41C3753.2Semi standard non polar33892256
Cincassiol B,3TBDMS,isomer #12CC1CCC2(O)C3(C)CC4(O)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O)C3(O)CC(O[Si](C)(C)C(C)(C)C)(C(C)CO[Si](C)(C)C(C)(C)C)C41C3779.8Semi standard non polar33892256
Cincassiol B,3TBDMS,isomer #13CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O[Si](C)(C)C(C)(C)C)C3(O[Si](C)(C)C(C)(C)C)CC(O)(C(C)CO[Si](C)(C)C(C)(C)C)C41C3762.3Semi standard non polar33892256
Cincassiol B,3TBDMS,isomer #14CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O[Si](C)(C)C(C)(C)C)C3(O)CC(O[Si](C)(C)C(C)(C)C)(C(C)CO[Si](C)(C)C(C)(C)C)C41C3768.5Semi standard non polar33892256
Cincassiol B,3TBDMS,isomer #15CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O)C3(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)(C(C)CO[Si](C)(C)C(C)(C)C)C41C3764.3Semi standard non polar33892256
Cincassiol B,3TBDMS,isomer #16CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O)C1(O)C3(O)CC(O[Si](C)(C)C(C)(C)C)(C(C)CO)C41C3786.3Semi standard non polar33892256
Cincassiol B,3TBDMS,isomer #17CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O)C3(O)CC(O[Si](C)(C)C(C)(C)C)(C(C)CO)C41C3755.8Semi standard non polar33892256
Cincassiol B,3TBDMS,isomer #18CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O)OC2(C1O)C1(O[Si](C)(C)C(C)(C)C)C3(O)CC(O[Si](C)(C)C(C)(C)C)(C(C)CO)C41C3759.4Semi standard non polar33892256
Cincassiol B,3TBDMS,isomer #19CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O)OC2(C1O)C1(O)C3(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)(C(C)CO)C41C3745.2Semi standard non polar33892256
Cincassiol B,3TBDMS,isomer #2CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O)C3(O)CC(O)(C(C)CO[Si](C)(C)C(C)(C)C)C41C3762.3Semi standard non polar33892256
Cincassiol B,3TBDMS,isomer #20CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O)C3(O)CC(O[Si](C)(C)C(C)(C)C)(C(C)CO)C41C3793.9Semi standard non polar33892256
Cincassiol B,3TBDMS,isomer #21CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O)C1(O[Si](C)(C)C(C)(C)C)C3(O)CC(O[Si](C)(C)C(C)(C)C)(C(C)CO)C41C3779.2Semi standard non polar33892256
Cincassiol B,3TBDMS,isomer #22CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O)C1(O)C3(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)(C(C)CO)C41C3785.8Semi standard non polar33892256
Cincassiol B,3TBDMS,isomer #23CC1CCC2(O)C3(C)CC4(O)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C3(O)CC(O[Si](C)(C)C(C)(C)C)(C(C)CO)C41C3758.5Semi standard non polar33892256
Cincassiol B,3TBDMS,isomer #24CC1CCC2(O)C3(C)CC4(O)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O)C3(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)(C(C)CO)C41C3752.4Semi standard non polar33892256
Cincassiol B,3TBDMS,isomer #25CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O[Si](C)(C)C(C)(C)C)C3(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)(C(C)CO)C41C3765.2Semi standard non polar33892256
Cincassiol B,3TBDMS,isomer #26CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O)C1(O)C3(O[Si](C)(C)C(C)(C)C)CC(O)(C(C)CO)C41C3821.1Semi standard non polar33892256
Cincassiol B,3TBDMS,isomer #27CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O)C3(O[Si](C)(C)C(C)(C)C)CC(O)(C(C)CO)C41C3793.5Semi standard non polar33892256
Cincassiol B,3TBDMS,isomer #28CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O)OC2(C1O)C1(O[Si](C)(C)C(C)(C)C)C3(O[Si](C)(C)C(C)(C)C)CC(O)(C(C)CO)C41C3804.4Semi standard non polar33892256
Cincassiol B,3TBDMS,isomer #29CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O)C3(O[Si](C)(C)C(C)(C)C)CC(O)(C(C)CO)C41C3822.8Semi standard non polar33892256
Cincassiol B,3TBDMS,isomer #3CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O)OC2(C1O)C1(O[Si](C)(C)C(C)(C)C)C3(O)CC(O)(C(C)CO[Si](C)(C)C(C)(C)C)C41C3751.6Semi standard non polar33892256
Cincassiol B,3TBDMS,isomer #30CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O)C1(O[Si](C)(C)C(C)(C)C)C3(O[Si](C)(C)C(C)(C)C)CC(O)(C(C)CO)C41C3821.7Semi standard non polar33892256
Cincassiol B,3TBDMS,isomer #31CC1CCC2(O)C3(C)CC4(O)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C3(O[Si](C)(C)C(C)(C)C)CC(O)(C(C)CO)C41C3811.2Semi standard non polar33892256
Cincassiol B,3TBDMS,isomer #32CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O)C3(O)CC(O)(C(C)CO)C41C3824.4Semi standard non polar33892256
Cincassiol B,3TBDMS,isomer #33CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O)C1(O[Si](C)(C)C(C)(C)C)C3(O)CC(O)(C(C)CO)C41C3810.1Semi standard non polar33892256
Cincassiol B,3TBDMS,isomer #34CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C3(O)CC(O)(C(C)CO)C41C3811.4Semi standard non polar33892256
Cincassiol B,3TBDMS,isomer #35CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C3(O)CC(O)(C(C)CO)C41C3796.5Semi standard non polar33892256
Cincassiol B,3TBDMS,isomer #4CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O)OC2(C1O)C1(O)C3(O[Si](C)(C)C(C)(C)C)CC(O)(C(C)CO[Si](C)(C)C(C)(C)C)C41C3749.7Semi standard non polar33892256
Cincassiol B,3TBDMS,isomer #5CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O)OC2(C1O)C1(O)C3(O)CC(O[Si](C)(C)C(C)(C)C)(C(C)CO[Si](C)(C)C(C)(C)C)C41C3760.4Semi standard non polar33892256
Cincassiol B,3TBDMS,isomer #6CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O)C3(O)CC(O)(C(C)CO[Si](C)(C)C(C)(C)C)C41C3796.7Semi standard non polar33892256
Cincassiol B,3TBDMS,isomer #7CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O)C1(O[Si](C)(C)C(C)(C)C)C3(O)CC(O)(C(C)CO[Si](C)(C)C(C)(C)C)C41C3779.3Semi standard non polar33892256
Cincassiol B,3TBDMS,isomer #8CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O)C1(O)C3(O[Si](C)(C)C(C)(C)C)CC(O)(C(C)CO[Si](C)(C)C(C)(C)C)C41C3784.5Semi standard non polar33892256
Cincassiol B,3TBDMS,isomer #9CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O)C1(O)C3(O)CC(O[Si](C)(C)C(C)(C)C)(C(C)CO[Si](C)(C)C(C)(C)C)C41C3803.0Semi standard non polar33892256
Cincassiol B,4TBDMS,isomer #1CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O)C3(O)CC(O)(C(C)CO[Si](C)(C)C(C)(C)C)C41C3936.7Semi standard non polar33892256
Cincassiol B,4TBDMS,isomer #10CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O)OC2(C1O)C1(O)C3(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)(C(C)CO[Si](C)(C)C(C)(C)C)C41C3902.9Semi standard non polar33892256
Cincassiol B,4TBDMS,isomer #11CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C3(O)CC(O)(C(C)CO[Si](C)(C)C(C)(C)C)C41C3928.8Semi standard non polar33892256
Cincassiol B,4TBDMS,isomer #12CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O)C3(O[Si](C)(C)C(C)(C)C)CC(O)(C(C)CO[Si](C)(C)C(C)(C)C)C41C3941.7Semi standard non polar33892256
Cincassiol B,4TBDMS,isomer #13CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O)C3(O)CC(O[Si](C)(C)C(C)(C)C)(C(C)CO[Si](C)(C)C(C)(C)C)C41C3951.0Semi standard non polar33892256
Cincassiol B,4TBDMS,isomer #14CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O)C1(O[Si](C)(C)C(C)(C)C)C3(O[Si](C)(C)C(C)(C)C)CC(O)(C(C)CO[Si](C)(C)C(C)(C)C)C41C3939.4Semi standard non polar33892256
Cincassiol B,4TBDMS,isomer #15CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O)C1(O[Si](C)(C)C(C)(C)C)C3(O)CC(O[Si](C)(C)C(C)(C)C)(C(C)CO[Si](C)(C)C(C)(C)C)C41C3928.2Semi standard non polar33892256
Cincassiol B,4TBDMS,isomer #16CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O)C1(O)C3(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)(C(C)CO[Si](C)(C)C(C)(C)C)C41C3944.9Semi standard non polar33892256
Cincassiol B,4TBDMS,isomer #17CC1CCC2(O)C3(C)CC4(O)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C3(O[Si](C)(C)C(C)(C)C)CC(O)(C(C)CO[Si](C)(C)C(C)(C)C)C41C3931.2Semi standard non polar33892256
Cincassiol B,4TBDMS,isomer #18CC1CCC2(O)C3(C)CC4(O)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C3(O)CC(O[Si](C)(C)C(C)(C)C)(C(C)CO[Si](C)(C)C(C)(C)C)C41C3904.9Semi standard non polar33892256
Cincassiol B,4TBDMS,isomer #19CC1CCC2(O)C3(C)CC4(O)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O)C3(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)(C(C)CO[Si](C)(C)C(C)(C)C)C41C3913.4Semi standard non polar33892256
Cincassiol B,4TBDMS,isomer #2CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O)C1(O[Si](C)(C)C(C)(C)C)C3(O)CC(O)(C(C)CO[Si](C)(C)C(C)(C)C)C41C3925.8Semi standard non polar33892256
Cincassiol B,4TBDMS,isomer #20CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O[Si](C)(C)C(C)(C)C)C3(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)(C(C)CO[Si](C)(C)C(C)(C)C)C41C3918.6Semi standard non polar33892256
Cincassiol B,4TBDMS,isomer #21CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O)C3(O)CC(O[Si](C)(C)C(C)(C)C)(C(C)CO)C41C3932.4Semi standard non polar33892256
Cincassiol B,4TBDMS,isomer #22CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O)C1(O[Si](C)(C)C(C)(C)C)C3(O)CC(O[Si](C)(C)C(C)(C)C)(C(C)CO)C41C3930.6Semi standard non polar33892256
Cincassiol B,4TBDMS,isomer #23CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O)C1(O)C3(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)(C(C)CO)C41C3925.4Semi standard non polar33892256
Cincassiol B,4TBDMS,isomer #24CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C3(O)CC(O[Si](C)(C)C(C)(C)C)(C(C)CO)C41C3919.1Semi standard non polar33892256
Cincassiol B,4TBDMS,isomer #25CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O)C3(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)(C(C)CO)C41C3904.1Semi standard non polar33892256
Cincassiol B,4TBDMS,isomer #26CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O)OC2(C1O)C1(O[Si](C)(C)C(C)(C)C)C3(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)(C(C)CO)C41C3921.6Semi standard non polar33892256
Cincassiol B,4TBDMS,isomer #27CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C3(O)CC(O[Si](C)(C)C(C)(C)C)(C(C)CO)C41C3922.9Semi standard non polar33892256
Cincassiol B,4TBDMS,isomer #28CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O)C3(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)(C(C)CO)C41C3935.7Semi standard non polar33892256
Cincassiol B,4TBDMS,isomer #29CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O)C1(O[Si](C)(C)C(C)(C)C)C3(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)(C(C)CO)C41C3932.5Semi standard non polar33892256
Cincassiol B,4TBDMS,isomer #3CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O)C1(O)C3(O[Si](C)(C)C(C)(C)C)CC(O)(C(C)CO[Si](C)(C)C(C)(C)C)C41C3929.5Semi standard non polar33892256
Cincassiol B,4TBDMS,isomer #30CC1CCC2(O)C3(C)CC4(O)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C3(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)(C(C)CO)C41C3934.0Semi standard non polar33892256
Cincassiol B,4TBDMS,isomer #31CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O)C3(O[Si](C)(C)C(C)(C)C)CC(O)(C(C)CO)C41C3980.4Semi standard non polar33892256
Cincassiol B,4TBDMS,isomer #32CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O)C1(O[Si](C)(C)C(C)(C)C)C3(O[Si](C)(C)C(C)(C)C)CC(O)(C(C)CO)C41C3975.4Semi standard non polar33892256
Cincassiol B,4TBDMS,isomer #33CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C3(O[Si](C)(C)C(C)(C)C)CC(O)(C(C)CO)C41C3977.0Semi standard non polar33892256
Cincassiol B,4TBDMS,isomer #34CC1CCC2(O)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C3(O[Si](C)(C)C(C)(C)C)CC(O)(C(C)CO)C41C3998.3Semi standard non polar33892256
Cincassiol B,4TBDMS,isomer #35CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C3(O)CC(O)(C(C)CO)C41C3971.8Semi standard non polar33892256
Cincassiol B,4TBDMS,isomer #4CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC2(C1O)C1(O)C3(O)CC(O[Si](C)(C)C(C)(C)C)(C(C)CO[Si](C)(C)C(C)(C)C)C41C3935.3Semi standard non polar33892256
Cincassiol B,4TBDMS,isomer #5CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C3(O)CC(O)(C(C)CO[Si](C)(C)C(C)(C)C)C41C3904.7Semi standard non polar33892256
Cincassiol B,4TBDMS,isomer #6CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O)C3(O[Si](C)(C)C(C)(C)C)CC(O)(C(C)CO[Si](C)(C)C(C)(C)C)C41C3897.2Semi standard non polar33892256
Cincassiol B,4TBDMS,isomer #7CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O)OC2(C1O[Si](C)(C)C(C)(C)C)C1(O)C3(O)CC(O[Si](C)(C)C(C)(C)C)(C(C)CO[Si](C)(C)C(C)(C)C)C41C3904.4Semi standard non polar33892256
Cincassiol B,4TBDMS,isomer #8CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O)OC2(C1O)C1(O[Si](C)(C)C(C)(C)C)C3(O[Si](C)(C)C(C)(C)C)CC(O)(C(C)CO[Si](C)(C)C(C)(C)C)C41C3914.2Semi standard non polar33892256
Cincassiol B,4TBDMS,isomer #9CC1CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CC4(O)OC2(C1O)C1(O[Si](C)(C)C(C)(C)C)C3(O)CC(O[Si](C)(C)C(C)(C)C)(C(C)CO[Si](C)(C)C(C)(C)C)C41C3914.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cincassiol B GC-MS (Non-derivatized) - 70eV, Positivesplash10-05ai-9017000000-605b2812ec63badf87bd2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cincassiol B GC-MS (4 TMS) - 70eV, Positivesplash10-05i3-3900024000-fe4c7a413c722d04124e2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cincassiol B GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cincassiol B 10V, Positive-QTOFsplash10-00lr-0009200000-692b20909ddef6f53aa42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cincassiol B 20V, Positive-QTOFsplash10-0159-1009000000-1b996ea992e2b8b3e5442017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cincassiol B 40V, Positive-QTOFsplash10-014i-6009000000-c631065f5548b6c4b40b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cincassiol B 10V, Negative-QTOFsplash10-0002-0009000000-28641abbefca10c23a332017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cincassiol B 20V, Negative-QTOFsplash10-0uyj-0009000000-b09fe98146c71f34a9f32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cincassiol B 40V, Negative-QTOFsplash10-0udl-4029000000-24bd40471985f8103fe42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cincassiol B 10V, Positive-QTOFsplash10-0udi-0005900000-5b9eafd318ac8a403d0a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cincassiol B 20V, Positive-QTOFsplash10-0ue9-0009500000-c612e26c6fc7cc93cd902021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cincassiol B 40V, Positive-QTOFsplash10-052f-9005100000-a059c39412cc95b8ac002021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cincassiol B 10V, Negative-QTOFsplash10-0002-0009000000-09f4341ce9e158ca34382021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cincassiol B 20V, Negative-QTOFsplash10-0002-0009000000-475fc4d7a0c545259eec2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cincassiol B 40V, Negative-QTOFsplash10-0002-0009000000-bfa322676606ec9122dc2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB015809
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound78070845
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Authors unspecified: Dinitrosopentamethylenetetramine. IARC Monogr Eval Carcinog Risk Chem Man. 1976;11:241-5. [PubMed:186393 ]
  2. Ashby J, Lefevre PA: Formaldehyde generators: relationship between stability, lipophilicity and carcinogenic potency. Carcinogenesis. 1982;3(11):1273-6. [PubMed:7151245 ]
  3. Iwaida M, Kaneda Y, Ito Y, Tonogai Y: [Detection of dinitrosopentamethylenetetramine (D.P.T.) and phosphites in imported bean sprouts (author's transl)]. Eisei Shikenjo Hokoku. 1975;(93):51-3. [PubMed:1241318 ]
  4. Richardson CR, Styles JA, Burlinson B: Evaluation of some formaldehyde-release compounds and other biocides in the mouse micronucleus test. Mutat Res. 1983 Dec;124(3-4):241-6. [PubMed:6656826 ]
  5. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  6. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  7. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  8. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  9. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  10. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.